• 제목/요약/키워드: molecular dynamics

검색결과 1,098건 처리시간 0.024초

단순 형상 해양플랜트 내의 수소의 분산 시뮬레이션 (Dispersion Simulation of Hydrogen in Simple-shaped Offshore Plant)

  • 석준;허재경;박종천
    • 한국해양공학회지
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    • 제27권5호
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    • pp.105-114
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    • 2013
  • Lots of orders of special vessels and offshore plants for developing the resources in deepwater have been increased in recent. Because the most of accidents on those structures are caused by fire and explosion, many researchers have been investigated quantitatively to predict the cause and effect of fire and explosion based on both experiments and numerical simulations. The first step of the evaluation procedures leading to fire and explosion is to predict the dispersion of flammable or toxic material, in which the released material mixes with surrounding air and be diluted. In particular turbulent mixing, but density differences due to molecular weight or temperature as well as diffusion will contribute to the mixing. In the present paper, the numerical simulation of hydrogen dispersion inside a simple-shaped offshore structure was performed using a commercial CFD program, ANSYS-CFX. The simulated results for concentration of released hydrogen are compared to those of experiment and other simulation in Jordan et al.(2007). As a result, it is seen that the present simulation results are closer to the experiments than other simulation ones. Also it seems that the hydrogen dispersion is closely related to turbulent mixing and the selection of the turbulence model properly is significantly of importance to the reproduction of dispersion phenomena.

CFD 기반 가스터빈 엔진 모사 코드 개발 (Development of Gas Turbine Engine Simulation Program Based on CFD)

  • 진상욱;김귀순;최정열;안이기;양수석;김재환
    • 한국추진공학회지
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    • 제13권2호
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    • pp.42-53
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    • 2009
  • 가스터빈 엔진을 모사하기 위한 프로그램을 2차원 CFD 코드를 기반으로 개발 하였다. 압축기와 터빈은 k-$\omega$ SST 난류 모델의 2차원 NS(Navier Stokes) 코드를 이용하였고, 연소기는 lumped method 화학 평형 코드를 바탕으로 완전 혼합 상태에서 연소효율 100%로 가정된 케로신 공기 반응의 생성물 중 대표적인 10종류를 몰분율을 계산, 당량비에 따른 연소기 온도를 예측하였다. 압축기, 터빈에서 로터의 회전에 의한 비정상 유동 현상은 mixing-plane 기법을 이용한 경계면 처리로 그 효과를 나타내었고, 압축기는 연소기로 온도 압력을 주고, 연소기는 터빈으로 온도와 질유량을 전달하나 압력의 변화가 없는 것으로 가정하였다. 이를 바탕으로 아음속 조건에서의 압축기 입구 조건과 터빈 출구 조건, 회전수, 연소기의 당량비를 주는 것만으로 엔진의 성능이 계산 될 수 있는 통합 코드를 구성하였다.

MULTI-SCALE MODELING AND ANALYSIS OF CONVECTIVE BOILING: TOWARDS THE PREDICTION OF CHF IN ROD BUNDLES

  • Niceno, B.;Sato, Y.;Badillo, A.;Andreani, M.
    • Nuclear Engineering and Technology
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    • 제42권6호
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    • pp.620-635
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    • 2010
  • In this paper we describe current activities on the project Multi-Scale Modeling and Analysis of convective boiling (MSMA), conducted jointly by the Paul Scherrer Institute (PSI) and the Swiss Nuclear Utilities (Swissnuclear). The long-term aim of the MSMA project is to formulate improved closure laws for Computational Fluid Dynamics (CFD) simulations for prediction of convective boiling and eventually of the Critical Heat Flux (CHF). As boiling is controlled by the competition of numerous phenomena at various length and time scales, a multi-scale approach is employed to tackle the problem at different scales. In the MSMA project, the scales on which we focus range from the CFD scale (macro-scale), bubble size scale (meso-scale), liquid micro-layer and triple interline scale (micro-scale), and molecular scale (nano-scale). The current focus of the project is on micro- and meso-scales modeling. The numerical framework comprises a highly efficient, parallel DNS solver, the PSI-BOIL code. The code has incorporated an Immersed Boundary Method (IBM) to tackle complex geometries. For simulation of meso-scales (bubbles), we use the Constrained Interpolation Profile method: Conservative Semi-Lagrangian $2^{nd}$ order (CIP-CSL2). The phase change is described either by applying conventional jump conditions at the interface, or by using the Phase Field (PF) approach. In this work, we present selected results for flows in complex geometry using the IBM, selected bubbly flow simulations using the CIP-CSL2 method and results for phase change using the PF approach. In the subsequent stage of the project, the importance of effects of nano-scale processes on the global boiling heat transfer will be evaluated. To validate the models, more experimental information will be needed in the future, so it is expected that the MSMA project will become the seed for a long-term, combined theoretical and experimental program.

Dicom file을 이용하여 만든 신체 맞춤형 3D print 손가락 보조기 제작 (Produced Body Customized 3D Print Finger Brace using Dicom File)

  • 최현우;박지은;김정훈;서안나;이종민
    • 한국방사선학회논문지
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    • 제13권4호
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    • pp.597-603
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    • 2019
  • 임상에서 사용하는 진단 검사 장치인 전산화 단층촬영기(CT)를 이용하여 Dicom 파일을 획득하였습니다. Dicom 파일과 3D 프로그램, 3D 프린터로 손가락 보조기(Finger brace)를 제작하였습니다. 손가락 보조기(Finger brace)는 인체를 대상으로 하기 때문에 형태의 정밀도가 매우 중요합니다. 3D Print는 정밀도가 우수하고, 재료가 다양하고, 출력 시간이 짧은 이점이 있습니다. 임상에서는 알루미늄 보호대나 의료기 업체의 손가락 보호대가 한정적입니다. 3D 프린터로 손가락 보조기(Finger brace)를 제작하면, 환자의 손가락 외상, 질병, 변형의 치료에 이용할 수 있는 정밀한 형태의 맞춤형 손가락 보조기(Finger brace)를 환자에게 적용할 수 있을 것이라고 기대합니다.

Catalytic Ability Improvement of Phenylalanine Hydroxylase from Chromobacterium violaceum by N-Terminal Truncation and Proline Introduction

  • Liu, Zhongmei;Cheng, Zhongyi;Ye, Shuangshuang;Zhou, Li;Zhou, Zhemin
    • Journal of Microbiology and Biotechnology
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    • 제29권9호
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    • pp.1375-1382
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    • 2019
  • Phenylalanine hydroxylase from Chromobacterium violaceum (CvPAH) is a monomeric enzyme that converts phenylalanine to tyrosine. It shares high amino acid identity and similar structure with a subunit of human phenylalanine hydroxylase that is a tetramer, resulting in the latent application in medications. In this study, semirational design was applied to CvPAH to improve the catalytic ability based on molecular dynamics simulation analyses. Four N-terminal truncated variants and one single point variant were constructed and characterized. The D267P variant showed a 2.1-fold increased thermal stability compared to the wild type, but lower specific activity was noted compared with the wild type. The specific activity of all truncated variants was a greater than 25% increase compared to the wild type, and these variants showed similar or slightly decreased thermostability with the exception of the $N-{\Delta}9$ variant. Notably, the $N-{\Delta}9$ variant exhibited a 1.2-fold increased specific activity, a 1.3-fold increased thermostability and considerably increased catalytic activity under the neutral environment compared with the wild type. These properties of the $N-{\Delta}9$ variant could advance medical and pharmaceutical applications of CvPAH. Our findings indicate that the N-terminus might modulate substrate binding, and are directives for further modification and functional research of PAH and other enzymes.

Changes in physicochemical property and lactic acid bacterial community during kimchi fermentation at different temperatures

  • Lee, Hee Yul;Haque, Md. Azizul;Cho, Kye Man
    • Journal of Applied Biological Chemistry
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    • 제63권4호
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    • pp.429-437
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    • 2020
  • This study aimed to investigate the change in physicochemical properties and lactic acid bacterial communities during kimchi fermentation at different temperatures (8, 15, and 25 ℃) using two molecular genetics approaches, multiplex polymerase chain reaction and 16S rRNA gene sequencing. The pH during fermentation at 8, 15, and 25 ℃ decreased from 6.17 on the initial fermentation day to 3.92, 3.79, and 3.48 after 54, 30, and 24 days of fermentation, respectively, while the acidity increased from 0.24% to 1.12, 1.35, and 1.54%, respectively. In particular, the levels of lactic acid increased from 3.74 g/L on the initial day (day 0) to 14.43, 20.60, and 27.69 g/L during the fermentation after 24, 18, and 12 days at 8, 15, and 25 ℃, respectively, after that the lactic acid concentrations decreased slowly. The predominance of lactic acid bacteria (LAB) in the fermented kimchi was dependent on fermentation stage and temperature: Lactobacillus sakei appeared during the initial stage and Leuconsotoc mesenteroides was observed during the optimum-ripening stage at 8, 15, and 25 ℃. Lac. sakei and Lactobacillus plantarum grew rapidly in kimchi produced at 8, 15, and 25 ℃. In addition, Weissella koreensis first appeared at days 12, 9, and 6 at 8, 15, and 25 ℃ of fermentation, respectively. This result suggests that LAB population dynamics are rather sensitive to environmental conditions, such as pH, acidity, salinity, temperature, and chemical factors including free sugar and organic acids.

Precise control of mitophagy through ubiquitin proteasome system and deubiquitin proteases and their dysfunction in Parkinson's disease

  • Park, Ga Hyun;Park, Joon Hyung;Chung, Kwang Chul
    • BMB Reports
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    • 제54권12호
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    • pp.592-600
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    • 2021
  • Parkinson's disease (PD) is one of the most common neurodegenerative diseases in the elderly population and is caused by the loss of dopaminergic neurons. PD has been predominantly attributed to mitochondrial dysfunction. The structural alteration of α-synuclein triggers toxic oligomer formation in the neurons, which greatly contributes to PD. In this article, we discuss the role of several familial PD-related proteins, such as α-synuclein, DJ-1, LRRK2, PINK1, and parkin in mitophagy, which entails a selective degradation of mitochondria via autophagy. Defective changes in mitochondrial dynamics and their biochemical and functional interaction induce the formation of toxic α-synuclein-containing protein aggregates in PD. In addition, these gene products play an essential role in ubiquitin proteasome system (UPS)-mediated proteolysis as well as mitophagy. Interestingly, a few deubiquitinating enzymes (DUBs) additionally modulate these two pathways negatively or positively. Based on these findings, we summarize the close relationship between several DUBs and the precise modulation of mitophagy. For example, the USP8, USP10, and USP15, among many DUBs are reported to specifically regulate the K48- or K63-linked de-ubiquitination reactions of several target proteins associated with the mitophagic process, in turn upregulating the mitophagy and protecting neuronal cells from α-synuclein-derived toxicity. In contrast, USP30 inhibits mitophagy by opposing parkin-mediated ubiquitination of target proteins. Furthermore, the association between these changes and PD pathogenesis will be discussed. Taken together, although the functional roles of several PD-related genes have yet to be fully understood, they are substantially associated with mitochondrial quality control as well as UPS. Therefore, a better understanding of their relationship provides valuable therapeutic clues for appropriate management strategies.

Population genetic analysis of Salurnis marginella (Hemiptera: Flatidae)

  • Choi, Hyun-Seok;Jeong, Su Yeon;Lee, Keon Hee;Jeong, Jun Seong;Park, Jeong Sun;Jeong, Na Ra;Kim, Min Jee;Lee, Wonhoon;Kim, Iksoo
    • International Journal of Industrial Entomology and Biomaterials
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    • 제43권2호
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    • pp.67-77
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    • 2021
  • Salurnis marginella Guérin-Méneville, 1829 (Hemiptera: Flatidae) is an invasive species first reported in 2003 in Iksan, which is located in the mid-western region of South Korea, and subsequently found in the nearby regions in 2005. However, molecular-perspective reports on their invasive characteristics are not yet available. In this study, population genetic characteristics of Korean S. marginella were evaluated using the mitochondrial COI region and sequencing 124 individual samples collected in 11 Korean localities. A total of 12 haplotypes were identified with a maximum sequence divergence of 1.368% (9 bp). Haplotype diversity was relatively higher than that of other insect species invaded into Korea, providing 2-6 haplotypes per populations, indicating that introduction to Korea may have happened rather extensively and consistently. Nucleotide diversity (π) was the highest in Iksan but owing to the limited sample size (three individuals) from this locality, additional studies are required for drawing conclusive inference regarding the place of entry to Korea. Ulsan, the easternmost population in the present study, revealed nearly the lowest diversity estimates, such as the lowest H and the second-lowest π; a unique haplogroup with a higher frequency; and an independent genetic cluster, suggesting that the introduction of S. marginella to Ulsan was an independent event. Further collection in Korea and neighboring countries, including the original distributional range is necessary to elucidate the invasive dynamics of S. marginella

엑손 포획 - 원리와 어류의 계통유전체학 및 집단유전체학으로의 응용 (Exon Capture - Principle and Applications to Phylogenomics and Population Genomics of Fishes)

  • Li, Chenhong
    • 한국어류학회지
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    • 제33권4호
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    • pp.205-216
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    • 2021
  • 한 유전좌위 또는 소수의 유전좌위에 기반한 계통발생학적 재구성은 분자 계통수/종 계통수의 불일치로 인해 오해를 불러일으킬 수 있다. 종의 구분과 종내 연구에서도 적은 유전좌위를 사용할 때 통계력 부족으로 해상도가 낮은 경우가 많이 발생한다. 엑손 포획법은 게놈 규모의 데이터를 수집하는 가장 효율적인 방법 중 하나로, 종내 및 상위 수준에서 생물의 패턴과 역사를 구명하는 연구에 크게 이바지할 수 있다. 이 논문에서는 단일 유전자 방법에서 게놈 접근으로의 전환의 진보와 게놈 기술에 비해 엑손 포획법의 적용 이점을 설명하였다. 또한 엑손 포획법의 원리를 설명하고 이 방법의 적용을 위한 상세한 제언을 기술하였다. 최종적으로, 두 가지 적용을 활용한 엑손 포획법을 설명하고 이 기술에 대한 미래 전망을 논의하였다.